1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one

C11H8BrClN2OS — CID 168689967

IUPAC1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1nc2cc(Br)ccc2s1
InChIInChI=1S/C11H8BrClN2OS/c12-6-1-2-9-8(3-6)14-11(17-9)15-5-7(13)4-10(15)16/h1-3,7H,4-5H2
InChIKeyIUPDOHPTLUZWHP-UHFFFAOYSA-N
MW331.62 g/mol
LogP3.40
Rot. Bonds1

About 1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one

1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one (PubChem CID 168689967) has the molecular formula C11H8BrClN2OS and a molecular weight of 331.62 g/mol. Its IUPAC name is 1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one
PubChem CID168689967
Molecular FormulaC11H8BrClN2OS
Molecular Weight331.62 g/mol
Exact Mass329.92
IUPAC Name1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1nc2cc(Br)ccc2s1
InChIInChI=1S/C11H8BrClN2OS/c12-6-1-2-9-8(3-6)14-11(17-9)15-5-7(13)4-10(15)16/h1-3,7H,4-5H2
InChIKeyIUPDOHPTLUZWHP-UHFFFAOYSA-N
XLogP3.40
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.62
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one (CID 168689967) is 1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one is O=C1CC(Cl)CN1c1nc2cc(Br)ccc2s1.
What is the InChIKey of 1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one?
The InChIKey is IUPDOHPTLUZWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2OS/c12-6-1-2-9-8(3-6)14-11(17-9)15-5-7(13)4-10(15)16/h1-3,7H,4-5H2.
What are the key properties of 1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one?
1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one has a molecular weight of 331.62 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one is sourced from PubChem (CID 168689967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).